6QOT
Crystal structure of TrmD, a tRNA-(N1G37) methyltransferase, from Mycobacterium abscessus in complex with Fragment 23 (3-Amino-5-(4-methoxyphenyl)pyrazole)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04-1 |
| Synchrotron site | Diamond |
| Beamline | I04-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2015-12-14 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 0.9282 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 75.291, 78.925, 87.458 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 57.060 - 1.620 |
| R-factor | 0.1847 |
| Rwork | 0.183 |
| R-free | 0.21430 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.028 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.5.15) |
| Phasing software | PHASER (2.5.7) |
| Refinement software | PHENIX (1.9_1692) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 87.460 | 87.460 | 1.710 |
| High resolution limit [Å] | 1.620 | 5.120 | 1.620 |
| Rmerge | 0.037 | 0.024 | 0.746 |
| Rmeas | 0.040 | 0.025 | 0.800 |
| Rpim | 0.014 | 0.009 | 0.286 |
| Total number of observations | 521377 | 16419 | 74044 |
| Number of reflections | 67132 | 2327 | 9685 |
| <I/σ(I)> | 25.5 | 74.2 | 2.6 |
| Completeness [%] | 100.0 | 99.8 | 99.9 |
| Redundancy | 7.8 | 7.1 | 7.6 |
| CC(1/2) | 1.000 | 1.000 | 0.813 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 292 | 0.08M Sodium cacodylate pH 6.5 -7.0, 1-2 M Ammonium sulphate |
